N-[5-methoxy-2-[[2-[[2-methoxy-6-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C26H29F3N8O3 — CID 90331074

About N-[5-methoxy-2-[[2-[[2-methoxy-6-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[5-methoxy-2-[[2-[[2-methoxy-6-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 90331074) has the molecular formula C26H29F3N8O3 and a molecular weight of 558.57 g/mol. Its IUPAC name is N-[5-methoxy-2-[[2-[[2-methoxy-6-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-methoxy-2-[[2-[[2-methoxy-6-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 90331074
• Molecular Formula: C26H29F3N8O3
• Molecular Weight: 558.57 g/mol
• Exact Mass: 558.23
• IUPAC Name: N-[5-methoxy-2-[[2-[[2-methoxy-6-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(OC)ccc1Nc1nc(Nc2cc(OC)nc(N3CCN(C)CC3)c2)ncc1C(F)(F)F
• InChI: InChI=1S/C26H29F3N8O3/c1-5-22(38)32-20-14-17(39-3)6-7-19(20)33-24-18(26(27,28)29)15-30-25(35-24)31-16-12-21(34-23(13-16)40-4)37-10-8-36(2)9-11-37/h5-7,12-15H,1,8-11H2,2-4H3,(H,32,38)(H2,30,31,33,34,35)
• InChIKey: DMRBSZAACQXPTK-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 116.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.57
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-methoxy-2-[[2-[[2-methoxy-6-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[5-methoxy-2-[[2-[[2-methoxy-6-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 90331074) is N-[5-methoxy-2-[[2-[[2-methoxy-6-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[5-methoxy-2-[[2-[[2-methoxy-6-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[5-methoxy-2-[[2-[[2-methoxy-6-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(OC)ccc1Nc1nc(Nc2cc(OC)nc(N3CCN(C)CC3)c2)ncc1C(F)(F)F.

What is the InChIKey of N-[5-methoxy-2-[[2-[[2-methoxy-6-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The InChIKey is DMRBSZAACQXPTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N8O3/c1-5-22(38)32-20-14-17(39-3)6-7-19(20)33-24-18(26(27,28)29)15-30-25(35-24)31-16-12-21(34-23(13-16)40-4)37-10-8-36(2)9-11-37/h5-7,12-15H,1,8-11H2,2-4H3,(H,32,38)(H2,30,31,33,34,35).

What are the key properties of N-[5-methoxy-2-[[2-[[2-methoxy-6-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

N-[5-methoxy-2-[[2-[[2-methoxy-6-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 558.57 g/mol, XLogP of 4.27, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-methoxy-2-[[2-[[2-methoxy-6-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 90331074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).